ID: ALA4779852

Max Phase: Preclinical

Molecular Formula: C26H37N6O7P

Molecular Weight: 576.59

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(CC)COC(=O)[C@H](C)NP(=O)(OCCOCn1cc(-c2cnc(N)nc2OC)cn1)Oc1ccccc1

Standard InChI:  InChI=1S/C26H37N6O7P/c1-5-20(6-2)17-37-25(33)19(3)31-40(34,39-22-10-8-7-9-11-22)38-13-12-36-18-32-16-21(14-29-32)23-15-28-26(27)30-24(23)35-4/h7-11,14-16,19-20H,5-6,12-13,17-18H2,1-4H3,(H,31,34)(H2,27,28,30)/t19-,40?/m0/s1

Standard InChI Key:  IDHALMMKYDOEIZ-UGNJTSMOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 576.59

Molecular Weight (Monoisotopic): 576.2461

AlogP: 4.07

#Rotatable Bonds: 17

Polar Surface Area: 161.94

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.24

CX Basic pKa: 4.54

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.13

Np Likeness Score: -0.54

References

1. Thames JE,Waters CD,Valle C,Bassetto M,Aouadi W,Martin B,Selisko B,Falat A,Coutard B,Brancale A,Canard B,Decroly E,Seley-Radtke KL.  (2020)  Synthesis and biological evaluation of novel flexible nucleoside analogues that inhibit flavivirus replication in vitro.,  28  (22): [PMID:33128910] [10.1016/j.bmc.2020.115713]

Source

Source(1):

• Scientific Literature